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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

DEM Modeling and Validation of Pebble Bed Packing Using Chrono::GPU

Accurate prediction of pebble packing structure is important for pebble bed reactors because the spatial distribution of void fraction directly affects coolant flow, pressure drop, heat transfer, and neutronic behavior. However, experimentally validated DEM studies that directly evaluate local void-fraction structure in reactor-relevant pebble beds remain limited. In this work, the pebble bed experiment conducted at Missouri University of Science and Technology is simulated using the graphics processing unit (GPU)-based discrete element method (DEM) code Chrono::GPU. The study focuses on evaluating the ability of Chrono::GPU to reproduce the packing arrangement and void-fraction distribution of a randomly packed spherical pebble bed. The DEM results are first verified against established radial void-fraction correlations, including the Mueller and Vortmeyer-Schuster models, to assess the predicted bulk porosity, near-wall behavior, and oscillatory packing structure. The simulation is then verified against reference DEM data and validated against gamma-ray computed tomography (CT) experimental data at three axial locations. The Chrono::GPU results reproduce the main features of the experimental packing, including the high void fraction near the wall, the first near-wall trough, and the damped oscillatory radial profile caused by wall-induced ordering. Quantitative comparison with DEM data and the CT-based radial profiles shows good agreement, with mean absolute errors on the order of 0.07 and root-mean-square errors below 0.09 for the averaged profiles. These results demonstrate that Chrono::GPU can accurately capture the void-fraction structure of spherical pebble beds and provides a reliable DEM framework for future pebble bed reactor packing, recycling, and thermal-hydraulic studies.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Accelerating Neutrino Event Generation in MARLEY Using CUDA-Based RNG and GPU Parallelization

MARLEY is a simulation tool that helps scientists study how low-energy neutrinos interact with matter. To work properly, MARLEY uses random numbers thousands of times in each simulation. These random numbers are important for modeling things like how neutrinos collide with atoms and what particles they produce. Right now, MARLEY runs on a regular computer processor (CPU) and uses a built-in random number generator called the Mersenne Twister. This setup works, but it can be slow, especially when trying to simulate many events. This research focuses on making MARLEY run faster by moving the random number generation and some of the repetitive calculations from the CPU to a graphics processing unit (GPU), which can handle many tasks at the same time. We use CUDA (a tool for programming NVIDIA GPUs) and cuRAND (a GPU-based random number library) to test faster alternatives to the current random number system. We compare different GPU-based generators, like curand_mtgp32, xorwow, and philox, to see which ones are the quickest and still give reliable results. Early tests show that using the GPU can make MARLEY simulations much faster. This project not only helps improve current simulation performance but also moves closer to a full simulation chain where all stages can run on modern GPU hardware.

Dunkley, Kimieka [Florida A-M]↗
DOE OSTI2025

Harnessing distributed GPU computing for generalizable graph convolutional networks in power grid reliability assessments

Although machine learning (ML) has emerged as a powerful tool for rapidly assessing grid contingencies, prior studies have largely considered a static grid topology in their analyses. This limits their application, since they need to be re-trained for every new topology. Here, this paper explores the development of generalizable graph convolutional network (GCN) models by pre-training them across a range of grid topologies and contingency types. We found that a GCN model with auto-regressive moving average (ARMA) layers with a line graph representation of the grid offered the best predictive performance in predicting voltage magnitudes (VM) and voltage angles (VA). We introduced the concept of phantom nodes to consider disparate grid topologies with a varying number of nodes and lines. For pre-training the GCN ARMA model across a variety of topologies, distributed graphics processing unit (GPU) computing afforded us significant training scalability. The predictive performance of this model on grid topologies that were part of the training data is substantially better than the direct current (DC) approximation. Although direct application of the pre-trained model to topologies that are not part of the grid is not particularly satisfactory, fine-tuning with small amounts of data from a specific topology of interest significantly improves predictive performance. In general, this paper highlights the feasibility of training large-scale GNN models to assess the reliability of power grids by considering a wide variety of grid topologies and contingency types. With the advent of foundational models in ML and the exponential increase in GPU computing clusters, generalizable ML models will significantly enhance how utilities manage power systems and make decisions in real-time or near-real-time.

24 - POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

An immersed interface method for microstructure-scale electrochemical battery models: numerical formulation and performance portable implementation

We present the numerical formulation, verification, and performance portable implementation of an immersed interface method for microstructure scale electrochemical modeling of batteries. The innovation in this approach is the resolution of chemical species and electrostatic potential discontinuities at active interfaces without the use of interface conforming unstructured grids. A unified formulation on Cartesian grids for all domains (electrodes and electrolyte) is used with interfacial flux conditions applied using volume fraction or “color” function gradients. We have developed one dimensional and two dimensional test cases with analytic solutions for electrochemical modeling using which we verified the consistency and accuracy of our scheme. Our solver is also validated against solutions from a macroscale model and an unstructured multi-subdomain solver for a full lithium ion cell. We then demonstrated the utility of our solver on an image-based complex battery electrode microstructure at high charging rate. Our technique also exhibits good scalability on distributed memory architectures using central processing units (CPU), with problem sizes up to 1.8 billion degrees of freedom and with 5400 ranks. Initial performance studies of our open-source performance portable solver showed about 70 times speed up using a graphics processing unit (GPU) compared to single compute core for a problem with 4 million cells.

25 ENERGY STORAGE↗
DOE OSTI2025

Accelerating high-order continuum kinetic plasma simulations using multiple GPUs

Kinetic plasma simulations solve the Vlasov-Poisson or Vlasov-Maxwell equations to evolve scalar-variable distribution functions in position-velocity phase space and vector-variable electromagnetic fields in configuration space. The immense computational cost of evolving high-dimensional variables, and their large number of degrees of freedom, often limits the utility of continuum kinetic simulations and presents a challenge when it comes to accurately simulating real-world physical phenomena. To address this challenge, we present techniques that accelerate and minimize the computational work required for a scalable Vlasov-Poisson solver. We show theoretical hardware compute and communication bounds for solving a fourth-order finite-volume Vlasov-Poisson system. These bounds are then used to inform and evaluate the design of performance portable algorithms for a multiple graphics processing unit (GPU) accelerated version of the Vlasov-Poisson solver VCK-CPU [1]. We demonstrate that the multi-GPU Vlasov solver implementation, VCK-GPU, simultaneously minimizes required inter-process data transfer while also being bounded by the machine network performance limits. This results in an overall strong scaling speedup per timestep of up to 40x in three-dimensional phase space (one position, two velocity coordinates) and 54x in four dimensional phase space (two position, two velocity coordinates) and a 341x increase in simulation throughput of the GPU accelerated code over the existing CPU code. The GPU code is also able to weak scale up to 256 compute nodes and 1024 GPUs. In conclusion, we demonstrate that the improved compute performance enables exploring configurations which were previously computationally infeasible, including resolving fine-scale distribution function filamentation and multi-species dynamics with realistic electron-proton mass ratios.

Continuum kinetics↗
DOE OSTI2025

Breaking the mold: Overcoming the time constraints of molecular dynamics on general-purpose hardware

The evolution of molecular dynamics (MD) simulations has been intimately linked to that of computing hardware. For decades following the creation of MD, simulations have improved with computing power along the three principal dimensions of accuracy, atom count (spatial scale), and duration (temporal scale). Since the mid-2000s, computer platforms have, however, failed to provide strong scaling for MD, as scale-out central processing unit (CPU) and graphics processing unit (GPU) platforms that provide substantial increases to spatial scale do not lead to proportional increases in temporal scale. Important scientific problems therefore remained inaccessible to direct simulation, prompting the development of increasingly sophisticated algorithms that present significant complexity, accuracy, and efficiency challenges. While bespoke MD-only hardware solutions have provided a path to longer timescales for specific physical systems, their impact on the broader community has been mitigated by their limited adaptability to new methods and potentials. In this work, we show that a novel computing architecture, the Cerebras wafer scale engine, completely alters the scaling path by delivering unprecedentedly high simulation rates up to 1.144 M steps/s for 200 000 atoms whose interactions are described by an embedded atom method potential. This enables direct simulations of the evolution of materials using general-purpose programmable hardware over millisecond timescales, dramatically increasing the space of direct MD simulations that can be carried out. In this paper, we provide an overview of advances in MD over the last 60 years and present our recent result in the context of historical MD performance trends.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Ground and excited state gradients with end-to-end differentiable semiempirical quantum chemistry

Accurate and efficient gradients of molecular energy with respect to nuclear degrees of freedom are essential for geometry optimization and molecular dynamics, including simulations that go beyond the Born–Oppenheimer regime. A common approach involves deriving analytical formulas for new electronic structure methods, which is often conceptually difficult and requires tedious coding. Here, we implement analytical, semi-numerical, and automatic differentiation (AD)-based gradient pathways for semiempirical Hamiltonian models in the PYSEQM software package, leveraging both graphics processing unit (GPU) and central processing unit (CPU) architectures. We further extend these capabilities to excited states calculated using the configuration interaction singles and time-dependent Hartree–Fock ansätze. We benchmark wall time, peak memory usage, and accuracy across three molecular families of varying chemical complexity, including systems of up to a thousand atoms. For ground-state simulations, analytical and AD gradients achieve near-identical GPU runtimes, while semi-numerical gradients are slower on GPU but remain competitive on CPU. For excited states, both analytical and custom AD approaches using implicit differentiation show similar performance and low memory requirements, whereas gradients with full AD are memory-limited. AD gradients match analytical ones in accuracy across all tested systems, aided by a quaternion-based diatomic frame rotation for two-center quantities that ensures smooth energy surfaces. Overall, automatic differentiation emerges as a practical alternative to analytical gradients in semiempirical quantum chemistry, offering high accuracy while allowing seamless integration in AI-driven workflows and popular packages, such as PyTorch and JAX. Our results provide actionable guidance for selecting optimal gradient strategies in large-scale ground- and excited-state molecular dynamics simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

SPADES (Scalable Parallel Discrete Events Simulation) [SWR-24-99]

SPADES (Solver for PArallel Discrete Event Simulation) is an open-source parallel discrete event simulation (PDES) package built on the AMReX library. Targeted at solving discrete event systems in parallel, this software package aims to be performance portable and scalable on heterogeneous computing architectures, e.g., graphic processing units (GPU). SPADES implements optimistic synchronization with rollback through an implementation of the Time Warp algorithm. An alternative conservative synchronization approach is also implemented using the Lower Bound on Incoming Time Stamp. In our implementation, logical processes are represented as cells in a grid and event messages are represented as particles. SPADES supports various parallel decomposition strategies, including the use of the Message Passing Interface (MPI) and OpenMP threading. All major GPU architectures (e.g., Intel, AMD, NVIDIA) are supported through the use of performance portability functionalities implemented in AMReX. The SPADES software is released in NREL Software Record SWR-24-99 “SPADES (Scalable Parallel Discrete Events Simulation)”.

Henry de Frahan, Marc [National Renewable Energy L↗
DOE OSTI2025

An open-access simulated earthquake ground-motion database for an M7 Hayward Fault earthquake in the San Francisco Bay Region

Comprehensive understanding of earthquake ground motions, particularly in the near-fault region of large-magnitude events, is limited by gaps in strong-motion data. This challenge is prominent in areas with high seismic hazard but infrequent large earthquakes where data is sparse and difficult to interpret. These data limitations lead to uncertainties in the development of site-specific ground motions, which are crucial for engineering risk assessments. To address these challenges, physics-based regional-scale ground-motion simulations have been developed. With the emergence of exaflop-scale computing ecosystems, it is now possible to simulate regional earthquake processes at unprecedented fidelity and generate the large number of fault rupture realizations necessary to characterize both intra- and inter-event ground-motion variability. This article introduces a new database of simulated earthquake ground motions, created for applications in earthquake engineering, earthquake planning, and emergency response. The inaugural version of the database features simulated ground motions for a magnitude 7 Hayward Fault earthquake in the San Francisco Bay Region (SFBR), using the EarthQuake SIMulation (EQSIM) simulation framework and the Graves–Pitarka kinematic rupture model. The aim is to provide high-fidelity, spatially dense, three-component motions generated on the Department of Energy’s (DOE) newest generation of graphics processing unit (GPU)-accelerated supercomputers. These motions are being made openly available to the engineering, scientific, and disaster planning communities. In addition, this work develops protocols for the efficient dissemination of these large data sets and emphasizes community engagement to build confidence in their application. This article discusses the methodology behind the data, underlying software verification and validation, scalable data management, and a user interface for data access. The goal is to facilitate widespread use and elicit expert feedback to maximize the utility and exploitation of simulated motions. While the initial focus is on the San Francisco Region, simulations for additional regions will be added as the DOE program progresses.

Simulated ground-motion database↗
DOE OSTI2025

High-Resolution Simulations of Geological CO 2 Injection: Application to the SPE11 Benchmark

Geological carbon sequestration (GCS) will play a critical role in decarbonization and in facilitating the transition to clean energy systems. Because CO 2 is highly mobile, ensuring its safe and permanent injection into subsurface geological formations involves monitoring over larger spatial domains and longer time periods than is typical for hydrocarbon reservoirs. This can benefit from simulation tools capable of modeling key CO 2 trapping mechanisms, particularly those optimized for speed and scalability on high-performance computing systems. Using isothermal versions of the SPE11B and SPE11C benchmark cases, we conduct a mesh refinement study simulating CO 2 injection into kilometer-scale rock formations at centimeter resolution with the GEOS open-source simulation framework. We focus on how mesh refinement improves the accuracy of convective mixing in both 2D and 3D simulations. The computational costs associated with achieving a converged solution highlight the need for predictive upscaling techniques. A systematic performance scaling analysis—including both central processing unit (CPU) and graphics processing unit (GPU) architectures—complements the “Results” section.

Geosciences↗
DOE OSTI2024

Celeritas Midterm SciDAC Report

Celeritas is a new Monte Carlo (MC) code that helps satisfy the increasing demand for high energy physics (HEP) detector simulation, using Graphics Processing Unit (GPU) hardware on high performance computing (HPC) systems to model Large Hadron Collider (LHC) experiments and beyond. This report details the project’s progress midway through its SciDAC funding period, highlighting the first complete implementation of standard electromagnetic (EM) physics on GPUs, initial results for performance and scalability on Leadership Computing Facilities (LCFs), and preliminary integration into the CMS and ATLAS experiments. By integrating HEP domain knowledge with expertise in MC transport, Celeritas has catalyzed a shift in the HEP community’s perception of GPU platforms as the future for HPC simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

LDRD Abbreviated report: High-Order General-Discrete-Ordinates Method Enabling Efficient Deterministic Transport in Hydrodynamic Simulations

Deterministic transport simulations for national-security and energy applications often operate in high-dimensional phase-space, where accuracy and cost both become major challenges. A common numerical artifact in such problems is the “ray-effect,” which appears as unphysical streaks. Beyond misinterpretation, these artifacts can contaminate tightly coupled physics, such as fluid dynamics, radiation-hydrodynamics, and laser-plasma interactions, eroding the predictive capability of entire multiphysics workflows. Our objective was to make high-dimension studies practical on modern hardware while mitigating the ray-effect without relying on prohibitively expensive sampling approaches such as Monte Carlo methods. We developed the Generic Discretization Library (GenDiL), a Graphics Processing Unit (GPU)-first framework that uses high-order Discontinuous Galerkin (DG) methods and matrix-free algorithms to reduce memory usage and improve computational efficiency, critical for phase-space simulations. GenDiL supports phase-space adaptivity in both mesh size and polynomial order (hp-adaptivity) to place resolution only where it is needed. A central capability is Local Dimensional Refinement (LDR), which couples lower-dimension continuum models to higher-dimension kinetic models through stable and conservative interfaces, so that high-fidelity physics is applied only in regions where it is essential. Building on the GenDiL framework, we developed the General SN (GSN) family of algorithms as a true generalization of the polar SN approach (discrete ordinates, often denoted SN). Rather than tying discrete ordinates to a specific polar change of coordinates, GSN formulates transport on an arbitrary change of coordinates chosen to reduce ray-effect. We studied two complementary variants: an analytic variant, where the coordinate map is prescribed in advance by a closed-form function; and a data-driven variant, where a quantity of interest, such as the net flux, guides the coordinate system. GenDiL provides the library infrastructure for efficient GPU execution, but the GSN concept is algorithmic and independent of any one library. Across representative high-dimension tests, including non-symmetric solutions, both variants delivered strong ray-effect mitigation at practical cost, moving four- to six-dimensional analysis toward repeatable, routine studies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2010

Broken Ergodicity in Ideal, Homogeneous, Incompressible Turbulence

We discuss the statistical mechanics of numerical models of ideal homogeneous, incompressible turbulence and their relevance for dissipative fluids and magnetofluids. These numerical models are based on Fourier series and the relevant statistical theory predicts that Fourier coefficients of fluid velocity and magnetic fields (if present) are zero-mean random variables. However, numerical simulations clearly show that certain coefficients have a non-zero mean value that can be very large compared to the associated standard deviation. We explain this phenomena in terms of broken ergodicity', which is defined to occur when dynamical behavior does not match ensemble predictions on very long time-scales. We review the theoretical basis of broken ergodicity, apply it to 2-D and 3-D fluid and magnetohydrodynamic simulations of homogeneous turbulence, and show new results from simulations using GPU (graphical processing unit) computers.

Morin, Lee↗
NASA NTRS2011

Porting a Hall MHD Code to a Graphic Processing Unit

We present our experience porting a Hall MHD code to a Graphics Processing Unit (GPU). The code is a 2nd order accurate MUSCL-Hancock scheme which makes use of an HLL Riemann solver to compute numerical fluxes and second-order finite differences to compute the Hall contribution to the electric field. The divergence of the magnetic field is controlled with Dedner?s hyperbolic divergence cleaning method. Preliminary benchmark tests indicate a speedup (relative to a single Nehalem core) of 58x for a double precision calculation. We discuss scaling issues which arise when distributing work across multiple GPUs in a CPU-GPU cluster.

Dorelli, John C.↗
NASA NTRS2011

Introduction of Parallel GPGPU Acceleration Algorithms for the Solution of Radiative Transfer

General-purpose computing on graphics processing units (GPGPU) is a recent technique that allows the parallel graphics processing unit (GPU) to accelerate calculations performed sequentially by the central processing unit (CPU). To introduce GPGPU to radiative transfer, the Gauss-Seidel solution of the well-known expressions for 1-D and 3-D homogeneous, isotropic media is selected as a test case. Different algorithms are introduced to balance memory and GPU-CPU communication, critical aspects of GPGPU. Results show that speed-ups of one to two orders of magnitude are obtained when compared to sequential solutions. The underlying value of GPGPU is its potential extension in radiative solvers (e.g., Monte Carlo, discrete ordinates) at a minimal learning curve.

Godoy, William F.↗
NASA NTRS2011

DspaceOgre 3D Graphics Visualization Tool

This general-purpose 3D graphics visualization C++ tool is designed for visualization of simulation and analysis data for articulated mechanisms. Examples of such systems are vehicles, robotic arms, biomechanics models, and biomolecular structures. DspaceOgre builds upon the open-source Ogre3D graphics visualization library. It provides additional classes to support the management of complex scenes involving multiple viewpoints and different scene groups, and can be used as a remote graphics server. This software provides improved support for adding programs at the graphics processing unit (GPU) level for improved performance. It also improves upon the messaging interface it exposes for use as a visualization server.

Jain, Abhinandan↗
NASA NTRS2012

High-Performance Modeling and Simulation of Anchoring in Granular Media for NEO Applications

NASA is interested in designing a spacecraft capable of visiting a near-Earth object (NEO), performing experiments, and then returning safely. Certain periods of this mission would require the spacecraft to remain stationary relative to the NEO, in an environment characterized by very low gravity levels; such situations require an anchoring mechanism that is compact, easy to deploy, and upon mission completion, easy to remove. The design philosophy used in this task relies on the simulation capability of a high-performance multibody dynamics physics engine. On Earth, it is difficult to create low-gravity conditions, and testing in low-gravity environments, whether artificial or in space, can be costly and very difficult to achieve. Through simulation, the effect of gravity can be controlled with great accuracy, making it ideally suited to analyze the problem at hand. Using Chrono::Engine, a simulation pack age capable of utilizing massively parallel Graphic Processing Unit (GPU) hardware, several validation experiments were performed. Modeling of the regolith interaction has been carried out, after which the anchor penetration tests were performed and analyzed. The regolith was modeled by a granular medium composed of very large numbers of convex three-dimensional rigid bodies, subject to microgravity levels and interacting with each other with contact, friction, and cohesional forces. The multibody dynamics simulation approach used for simulating anchors penetrating a soil uses a differential variational inequality (DVI) methodology to solve the contact problem posed as a linear complementarity method (LCP). Implemented within a GPU processing environment, collision detection is greatly accelerated compared to traditional CPU (central processing unit)- based collision detection. Hence, systems of millions of particles interacting with complex dynamic systems can be efficiently analyzed, and design recommendations can be made in a much shorter time. The figure shows an example of this capability where the Brazil Nut problem is simulated: as the container full of granular material is vibrated, the large ball slowly moves upwards. This capability was expanded to account for anchors of different shapes and penetration velocities, interacting with granular soils.

Quadrelli, Marco B.↗
NASA NTRS2012

Large Terrain Continuous Level of Detail 3D Visualization Tool

This software solved the problem of displaying terrains that are usually too large to be displayed on standard workstations in real time. The software can visualize terrain data sets composed of billions of vertices, and can display these data sets at greater than 30 frames per second. The Large Terrain Continuous Level of Detail 3D Visualization Tool allows large terrains, which can be composed of billions of vertices, to be visualized in real time. It utilizes a continuous level of detail technique called clipmapping to support this. It offloads much of the work involved in breaking up the terrain into levels of details onto the GPU (graphics processing unit) for faster processing.

Myint, Steven↗